(E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide

C15H18BrNO3 — CID 79039444

IUPAC(E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Br)c1)NCC1(O)CCOCC1
InChIInChI=1S/C15H18BrNO3/c16-13-3-1-2-12(10-13)4-5-14(18)17-11-15(19)6-8-20-9-7-15/h1-5,10,19H,6-9,11H2,(H,17,18)/b5-4+
InChIKeyXTGSFBUXRWAESR-SNAWJCMRSA-N
MW340.22 g/mol
LogP2.12
Rot. Bonds4

About (E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide

(E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide (PubChem CID 79039444) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
PubChem CID79039444
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name(E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Br)c1)NCC1(O)CCOCC1
InChIInChI=1S/C15H18BrNO3/c16-13-3-1-2-12(10-13)4-5-14(18)17-11-15(19)6-8-20-9-7-15/h1-5,10,19H,6-9,11H2,(H,17,18)/b5-4+
InChIKeyXTGSFBUXRWAESR-SNAWJCMRSA-N
XLogP2.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 104630601
3-(3-chlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77021946
(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 79039955
3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 79038684
3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022338
(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 104709117
(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7964689
(E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849541
(E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
CID 115636560
(E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide
CID 83058983
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113748

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide (CID 79039444) is (E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide is O=C(/C=C/c1cccc(Br)c1)NCC1(O)CCOCC1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide?
The InChIKey is XTGSFBUXRWAESR-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H18BrNO3/c16-13-3-1-2-12(10-13)4-5-14(18)17-11-15(19)6-8-20-9-7-15/h1-5,10,19H,6-9,11H2,(H,17,18)/b5-4+.
What are the key properties of (E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide?
(E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide has a molecular weight of 340.22 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 79039444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).